CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34550_p0 (11054)

Formula C₂₃H₃₀N₄O₄S₂

MW 490.63

InChIKey FDWQSLRDIBRKEI-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.8088

PSA 174.05

MR 130.965

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.39046

PM7_Total_Energy_ev -5508.47878

PM7_Electronic_Energy_ev -51797.06636

PM7_Dipole_Debye 6.47736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 447.46

PM7_COSMO_Volue_cubic_ang 611.88

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 7.656

PM7_Global_Hardness_ev 3.828

PM7_Global_Softness_ev 0.2612330198537095

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -0.957

PM7_Electrophilicity_ev 3.1067305381400208

OPENEYE_Name ~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]-2-[4-[[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]methyl]phenyl]acetamide

SMILES c1cc(ccc1CC(=O)Nc2ncc(s2)SCc3ncc(o3)C(C)(C)C)CNC(CO)CO

Canonical_SMILES OCC(NCc1ccc(cc1)CC(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)CO

InChI 1/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-21-11-26-22(33-21)27-19(30)8-15-4-6-16(7-5-15)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,26,27,30)/f/h27H

InChI_3D 1S/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-21-11-26-22(33-21)27-19(30)8-15-4-6-16(7-5-15)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,26,27,30)

AuxInfo 1/1/N:14,15,16,1,2,3,4,17,18,5,6,20,21,19,7,8,22,9,13,11,10,12,23,27,24,25,26,30,31,28,29,33,32/E:(1,2,3)(4,5)(6,7)(12,13)(28,29)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;d6;;;;;;;s7s13;s8;s11;;;s20s21;s9s14s15s16;s5d11;s6d12;s12s13;s18s22;d13;s9s11;s20;s21;s10s12;s10s19;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;s30;s31;/rC:9.5975,1.5295,0;9.4109,-.1954,0;10.5969,1.4214,0;10.4103,-.3035,0;;3.8494,-.0968,0;9.0096,.7206,0;11.0083,.5044,0;-.3065,.9519,0;3.9583,.8973,0;1.3131,.9519,0;5.4367,.236,0;7.0212,.9357,0;-2.2797,.5409,0;-1.6624,2.4432,0;-2.9222,1.8007,0;8.0154,.8281,0;12.0025,.3968,0;2.2646,1.2597,0;14.1772,1.9037,0;14.3942,.5062,0;13.587,1.0965,0;-1.9711,1.492,0;1.0014,0,0;4.7635,-.5057,0;6.4309,.1285,0;12.9967,.2893,0;6.6172,1.8505,0;.5007,1.5426,0;14.7674,2.7109,0;15.2014,-.084,0;4.9363,1.1069,0;3.216,1.5674,0;9.3948,1.9866,0;9.1152,-.5986,0;10.8908,1.8259,0;10.6109,-.7615,0;-.2944,-.4041,0;3.4156,-.3455,0;-2.7553,.6952,0;-1.8041,.3865,0;-2.434,.0653,0;-2.138,2.5975,0;-1.1868,2.2889,0;-1.5081,2.9188,0;-3.0766,1.3251,0;-2.7679,2.2763,0;-3.3978,1.955,0;7.9616,.331,0;8.0692,1.3252,0;12.0563,.8939,0;11.9487,-.1003,0;2.1107,1.7354,0;2.4184,.7839,0;13.7736,2.1988,0;14.5808,1.6086,0;14.0991,.1026,0;14.6893,.9099,0;13.1833,1.3916,0;6.6329,-.3289,0;13.1987,-.1681,0;14.5655,3.1683,0;15.1476,-.5811,0;

Duplicates ChEBI34550_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34550_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34550_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34550_p0.sdf

Formula	C₂₃H₃₀N₄O₄S₂
MW	490.63
InChIKey	FDWQSLRDIBRKEI-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.8088
PSA	174.05
MR	130.965
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.39046
PM7_Total_Energy_ev	-5508.47878
PM7_Electronic_Energy_ev	-51797.06636
PM7_Dipole_Debye	6.47736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	447.46
PM7_COSMO_Volue_cubic_ang	611.88
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	7.656
PM7_Global_Hardness_ev	3.828
PM7_Global_Softness_ev	0.2612330198537095
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-0.957
PM7_Electrophilicity_ev	3.1067305381400208
OPENEYE_Name	~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]-2-[4-[[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]methyl]phenyl]acetamide
SMILES	c1cc(ccc1CC(=O)Nc2ncc(s2)SCc3ncc(o3)C(C)(C)C)CNC(CO)CO
Canonical_SMILES	OCC(NCc1ccc(cc1)CC(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)CO
InChI	1/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-21-11-26-22(33-21)27-19(30)8-15-4-6-16(7-5-15)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,26,27,30)/f/h27H
InChI_3D	1S/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-21-11-26-22(33-21)27-19(30)8-15-4-6-16(7-5-15)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,26,27,30)
AuxInfo	1/1/N:14,15,16,1,2,3,4,17,18,5,6,20,21,19,7,8,22,9,13,11,10,12,23,27,24,25,26,30,31,28,29,33,32/E:(1,2,3)(4,5)(6,7)(12,13)(28,29)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;d6;;;;;;;s7s13;s8;s11;;;s20s21;s9s14s15s16;s5d11;s6d12;s12s13;s18s22;d13;s9s11;s20;s21;s10s12;s10s19;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;s30;s31;/rC:9.5975,1.5295,0;9.4109,-.1954,0;10.5969,1.4214,0;10.4103,-.3035,0;;3.8494,-.0968,0;9.0096,.7206,0;11.0083,.5044,0;-.3065,.9519,0;3.9583,.8973,0;1.3131,.9519,0;5.4367,.236,0;7.0212,.9357,0;-2.2797,.5409,0;-1.6624,2.4432,0;-2.9222,1.8007,0;8.0154,.8281,0;12.0025,.3968,0;2.2646,1.2597,0;14.1772,1.9037,0;14.3942,.5062,0;13.587,1.0965,0;-1.9711,1.492,0;1.0014,0,0;4.7635,-.5057,0;6.4309,.1285,0;12.9967,.2893,0;6.6172,1.8505,0;.5007,1.5426,0;14.7674,2.7109,0;15.2014,-.084,0;4.9363,1.1069,0;3.216,1.5674,0;9.3948,1.9866,0;9.1152,-.5986,0;10.8908,1.8259,0;10.6109,-.7615,0;-.2944,-.4041,0;3.4156,-.3455,0;-2.7553,.6952,0;-1.8041,.3865,0;-2.434,.0653,0;-2.138,2.5975,0;-1.1868,2.2889,0;-1.5081,2.9188,0;-3.0766,1.3251,0;-2.7679,2.2763,0;-3.3978,1.955,0;7.9616,.331,0;8.0692,1.3252,0;12.0563,.8939,0;11.9487,-.1003,0;2.1107,1.7354,0;2.4184,.7839,0;13.7736,2.1988,0;14.5808,1.6086,0;14.0991,.1026,0;14.6893,.9099,0;13.1833,1.3916,0;6.6329,-.3289,0;13.1987,-.1681,0;14.5655,3.1683,0;15.1476,-.5811,0;
Duplicates	ChEBI34550_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34550_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34550_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34550_p0.sdf